C561-0504 Screening compound: 4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(3-phenylpropyl)butanamide
Chemical Structure Depiction of ChemDiv screening compound C561-0504
4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(3-phenylpropyl)butanamide
Available from 1 mg
Formats:
- Glass Vials (4ml Glass Vials VWR #97047-678)
- 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)
Shiptime: 1 week worldwide delivery in most cases
Compound Identifiers
ChemDiv Compound ID
C561-0504
Molecular Formula
C22H26N2O4S (C22 H26 N2 O4 S)
Compound Name
4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(3-phenylpropyl)butanamide
IUPAC name
(2S)-4-methanesulfonyl-2-(1-oxo-23-dihydro-1H-isoindol-2-yl)-N-(3-phenylpropyl)butanamide
SMILES
CS(CC[C@@H](C(NCCCc1ccccc1)=O)N(Cc1c2cccc1)C2=O)(=O)=O
InChI Key
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
414.53
Hydrogen Bond Acceptors Count
8.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
10.00
Number of Nitrogen and Oxygen Atoms
6
Partition Coefficient, logP
2.228
Distribution Coefficient, logD
2.228
Water Solubility, LogSw
-3.02
Polar Surface Area
69.515
Acid Dissociation Constant (pKa)
14.55
Base Dissociation Constant (pKb)
-0.39
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
36.40
C561-0504 in Drug Discovery
Included in Screening Libraries
3D Mimetics PPI Library (1617 compounds)
Allosteric Kinases Inhibitors Library (23117 compounds)
Anticancer Library (62698 compounds)
Protein-Protein Interaction Library (218420 compounds)
Epigenetics Focused Set (26518 compounds)
MCE-18 Trends in Medicinal Chemistry (51288 compounds)
Included in 1.7M Stock Database
- Mimetics
- 3D
- Cancer
- Female
- Congenital
- Skin
- Cancer
- Kinases
- PPI modulators
References: we are preparing a list of scientific research reports with C561-0504 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)